[molpro-user] state-average calculation on frequencies of CH3O radical

[张士扬]

Hello,dear all users,

I have problem to perform a state-average calculation on 
frequencies of CH3O radical. I have tried some options describe in
the doc of molpro but the results are unreasonable.Can some one give
me some directions on state-average method.The following is the input
file:

***,CH3O
cartesian
geometry={
nosym;
O
C O r1
H1 C r4 O e
H2 C r2 O a H1 c
H3 C r2 O a H1 -c
}
r1=1.39264 ang
r2=1.11153 ang
r4=1.11 ang
a=110.6835 deg
e=110.4 deg
c=120 deg
basis=6-311g++(3df,3pd)
{hf;wf,17,1,1}

{multi;wf,17,1,1;state,2;
cpmcscf,nacm,1.1,2.1,accu=1.0d-7,record=5100.1
cpmcscf,grad,1.1,spin=0.5,accu=1.0d-7,record=5101.1
cpmcscf,grad,2.1,spin=0.5,accu=1.0d-7,record=5102.1
}

{forces;
samc,5100.1
conical,6100.1}

{forces;
samc,5101.1
conical,6100.1}

{forces;
samc,5102.1
conical,6100.1}

{optg,startcmd=multi}



{frequencies;
print,low,img;}
put,molden,CH3O.molden;


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